model.rb refactored, mp2d models updated

1 files changed, 45 insertions, 0 deletions

diff --git a/shell.nix b/shell.nix
new file mode 100644
index 0000000..3baa358
--- /dev/null
+++ b/shell.nix
@@ -0,0 +1,45 @@
+with import <nixpkgs> { };
+let
+  R-packages = rWrapper.override { packages = with rPackages; [ ggplot2 caret ]; };
+  openbabel = stdenv.mkDerivation {
+
+    name = "openbabel-ruby";
+
+    src = fetchurl {
+      url = "https://github.com/openbabel/openbabel/releases/download/openbabel-3-1-1/openbabel-3.1.1-source.tar.bz2";
+      sha256 = "puyDgdWeoypLJByLH715mstSvpSrZM29clBvtOInDmg=";
+    };
+
+    #outputs = [ "lib" ];
+
+    buildInputs = [
+      # openbabel
+      cmake
+      ruby
+      swig
+      boost
+      zlib
+      libxml2
+      cairo
+      eigen
+      pkg-config
+      pcre
+    ];
+
+    configurePhase = ''
+      cmake . -DWITH_MAEPARSER=OFF -DWITH_JSON=OFF -DBUILD_GUI=OFF -DENABLE_TESTS=OFF -DRUN_SWIG=ON -DBINDINGS_ONLY=ON -DRUBY_BINDINGS=ON -DMINIMAL_BUILD=ON -DOPTIMIZE_NATIVE=ON -DCMAKE_INSTALL_PREFIX=$out  -DCMAKE_INSTALL_RPATH:STRING=$out/lib
+    '';
+
+    buildPhase = ''
+      make -j12
+    '';
+      
+  };
+in mkShell {
+  name = "mutagenicity-paper";
+  buildInputs = [
+    git
+    R-packages
+    openbabel
+  ];
+}